Information card for entry 1568447

Structure parameters

• Formula: C44 H56 Fe2 N4
• Calculated formula: C44 H56 Fe2 N4
• Title of publication: Dynamic effects on ligand field from rapid hydride motion in an iron(ii) dimer with an S = 3 ground state
• Authors of publication: McWilliams, Sean F.; Mercado, Brandon Q.; MacLeod, K. Cory; Fataftah, Majed S.; Tarrago, Maxime; Wang, Xiaoping; Bill, Eckhard; Ye, Shengfa; Holland, Patrick L.
• Journal of publication: Chemical Science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2303 - 2312
• a: 11.1005 ± 0.0004 Å
• b: 11.3249 ± 0.0004 Å
• c: 18.9146 ± 0.0004 Å
• α: 103.931 ± 0.002°
• β: 93.575 ± 0.002°
• γ: 116.835 ± 0.004°
• Cell volume: 2018.76 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.2625
• Weighted residual factors for all reflections included in the refinement: 0.2948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No